[Ifeffit] Problems with Feff calculation in Artemis

[Anna Wolska]

Hi,
You have the same "ipot" for S (=1) and Ag (=1). Change Ag to 2 in 
POTENTIALS and ATOMS and it should work perfectly.
Anna

On Mon, 16 Oct 2006, SCOTT, Abby wrote:

> Hi guys,
>
>
>
> I'm warning you now, I am only a mere undergrad student who has been using the Ifeffit programs for a few weeks now, so my problem may have already been addressed, but here goes;
>
>
>
> I entered the following data for crystalline Ag2S into the feff.inp section in Artemis 0.8.003 using Windows XP:
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>
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> TITLE Crystal Ag2S T=25C
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>
>
> HOLE 1  1
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>
>
> *         mphase,mpath,mfeff,mchi
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> CONTROL   1      1     1     1
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> PRINT     1      0     0     0
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>
>
> RMAX      7
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> NLEG      2
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>
>
> POTENTIALS
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> *    ipot   Z  element
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>        0    47   Ag  absorbing atom
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>        1    16   S   scattering sulphurs
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>        1    47   Ag  scattering silvers
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> ATOMS
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> *   x          y          z      ipot
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>     0          0          0        0   Ag absorber
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>     1.767      1.767      0        1   S scatterer shell 1
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>     1.767      0         1.767    1   S scatterer
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>     0          1.767      1.767    1   S scatterer
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>     -1.838     1.838      0        1   S scatterer shell 2
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>     -1.838     -1.838     0        1   S scatterer
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>     2.078      -2.078     0        1   Ag scatterer shell 3
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>     0          -2.078     -2.078   1   Ag scatterer
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>     2.093      0          -2.093   1   S scatterer shell 4
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>     -2.093     0          -2.093   1   S scatterer
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>     1          2.0449     2.0449   1   Ag scatterer shell 5
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>     2.0449     1          2.0449   1   Ag scatterer
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>     2.0449     2.0449     1        1   Ag scatterer
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>     -1         2.0449     2.0449   1   Ag scatterer
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>     2.0449     -1         2.0449   1   Ag scatterer
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>     2.0449     2.0449     -1       1   Ag scatterer
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>     -1         -2.0449    2.0449   1   Ag scatterer
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>     0          0          3.23     1   Ag scatterer shell 6
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>     0          3.23       0        1   Ag scatterer
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>     3.23       0          0        1   Ag scatterer
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>     0          0          -3.23    1   Ag scatterer
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>
>
> When I clicked 'Run Feff' it came back with this message in the 'Messages' tab in the window labelled 'Artemis palettes';
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>
>
> Feff 6L.02
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> Crystal Ag2S T=25C
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> Calculating potentials and phases...
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>     free atom potential and density for atom type    0
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>     free atom potential and density for atom type    1
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>     overlapped potential and density for unique potential    0
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>     overlapped potential and density for unique potential    1
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>     muffin tin radii and interstitial parameters
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> Also, the following text was in the 'Echo' tab, also in the window labelled 'Artemis palettes';
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> Preparing to run FEFF ...
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> Performing autosave ...
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> Saving feff.inp file
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> Performing autosave ... done!
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> Running feff (this could take a few minutes, please be patient) ...
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> Running feff ... done!
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> There are no feffNNNN.dat files!  Something has gone wrong with your Feff calculation!
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>
>
> What is the meaning of this error and is it fixable by a novice undergraduate? I apologise if this is extremely basic, or if I've been a little excessive with the detail in this message.
> Hope you can help,
>
> Thanks, Abby Scott
>